1-(6-aminopyrimidin-4-yl)-4-benzyl-1,4-diazepan-6-ol

• ChemBase ID: 667230
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(c2cc(ncn2)N)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)N)Cc1ccccc1
• InChI: InChI=1S/C16H21N5O/c17-15-8-16(19-12-18-15)21-7-6-20(10-14(22)11-21)9-13-4-2-1-3-5-13/h1-5,8,12,14,22H,6-7,9-11H2,(H2,17,18,19)
• InChIKey: NAJUSJMTIFHUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-benzyl-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-benzyl-1,4-diazepan-6-ol
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-benzyl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.82
• LOG S: -1.08
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.2546287
• LogD (pH = 7.4): 0.47400278
• Log P: 1.4590262
• Molar Refractivity: 89.1035 cm^3
• Polarizability: 32.86717 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.49899
• H Acceptors: 6
• H Donor: 2